9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene

C23H18N2O5S — CID 159706435

IUPAC9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
SMILESCc1cc(C)c(SOO[O-])c(C)c1.N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H7N2O2.C9H12O3S/c15-16-11-7-3-6-10-12(11)14(18)9-5-2-1-4-8(9)13(10)17;1-6-4-7(2)9(8(3)5-6)13-12-11-10/h1-7H;4-5,10H,1-3H3/q+1;/p-1
InChIKeyMYGSXDWSVSEPPO-UHFFFAOYSA-M
MW434.47 g/mol
LogP4.79
Rot. Bonds3

About 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene

9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene (PubChem CID 159706435) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Name9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
PubChem CID159706435
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
SMILESCc1cc(C)c(SOO[O-])c(C)c1.N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H7N2O2.C9H12O3S/c15-16-11-7-3-6-10-12(11)14(18)9-5-2-1-4-8(9)13(10)17;1-6-4-7(2)9(8(3)5-6)13-12-11-10/h1-7H;4-5,10H,1-3H3/q+1;/p-1
InChIKeyMYGSXDWSVSEPPO-UHFFFAOYSA-M
XLogP4.79
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 22899498
anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 157113355
disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 20813002
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
2-methyl-4,5-bis(4-methylphenyl)fluoren-9-one
CID 70667661
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
1-propan-2-ylsulfanylanthracene-9,10-dione
CID 70427473
5-fluoro-1,3-dimethylfluoren-9-one
CID 82579551
disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate
CID 59059895
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
CID 134117733

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
The IUPAC name of 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene (CID 159706435) is 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene.
What is the SMILES notation for 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
The canonical SMILES for 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene is Cc1cc(C)c(SOO[O-])c(C)c1.N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
The InChIKey is MYGSXDWSVSEPPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7N2O2.C9H12O3S/c15-16-11-7-3-6-10-12(11)14(18)9-5-2-1-4-8(9)13(10)17;1-6-4-7(2)9(8(3)5-6)13-12-11-10/h1-7H;4-5,10H,1-3H3/q+1;/p-1.
What are the key properties of 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene?
9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene has a molecular weight of 434.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene is sourced from PubChem (CID 159706435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).